3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.6558 1.8921 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 0.3750 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1553 -2.2044 0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1899 -2.0200 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0733 3.3521 0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3074 -0.4474 0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5972 1.0558 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 -0.2316 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 1.2643 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0678 0.5981 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9427 -1.3245 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 0.1684 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 -1.1254 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 0.5160 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 2.1969 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1835 -0.7289 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 1.6833 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5757 -0.8058 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 1.6065 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3387 0.3618 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8600 0.4841 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5451 -3.4932 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3498 -3.1732 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 2.2694 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4813 -2.3068 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 -1.6121 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8697 2.6729 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3043 2.5152 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 0.3083 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7407 -0.4345 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9247 0.6385 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4799 1.3406 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 -3.6555 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9369 -3.6709 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -4.2321 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7679 -3.2401 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7183 -3.2196 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0053 -4.0498 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-2-(3-methoxyphenyl)-3,1-benzoxazin-4-one
4.2 InChl
InChI=1S/C17H15NO5/c1-20-11-6-4-5-10(7-11)16-18-13-9-15(22-3)14(21-2)8-12(13)17(19)23-16/h4-9H,1-3H3
4.3 InChlKey
OFYCNMYXFKQDRB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=NC3=CC(=C(C=C3C(=O)O2)OC)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
